N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-2-[2-(4-methoxyphenyl)-2-oxoethyl]-3-oxo-4H-quinoxaline-6-carboxamide

C30H30FN5O4 — CID 91263108

IUPACN-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-2-[2-(4-methoxyphenyl)-2-oxoethyl]-3-oxo-4H-quinoxaline-6-carboxamide
SMILESCOc1ccc(C(=O)Cc2nc3ccc(C(=O)NCCN4CCN(c5ccccc5F)CC4)cc3[nH]c2=O)cc1
InChIInChI=1S/C30H30FN5O4/c1-40-22-9-6-20(7-10-22)28(37)19-26-30(39)34-25-18-21(8-11-24(25)33-26)29(38)32-12-13-35-14-16-36(17-15-35)27-5-3-2-4-23(27)31/h2-11,18H,12-17,19H2,1H3,(H,32,38)(H,34,39)
InChIKeySNWJUAXGLVLBFG-UHFFFAOYSA-N
MW543.60 g/mol
LogP3.05
Rot. Bonds9

About N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-2-[2-(4-methoxyphenyl)-2-oxoethyl]-3-oxo-4H-quinoxaline-6-carboxamide

N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-2-[2-(4-methoxyphenyl)-2-oxoethyl]-3-oxo-4H-quinoxaline-6-carboxamide (PubChem CID 91263108) has the molecular formula C30H30FN5O4 and a molecular weight of 543.60 g/mol. Its IUPAC name is N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-2-[2-(4-methoxyphenyl)-2-oxoethyl]-3-oxo-4H-quinoxaline-6-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-2-[2-(4-methoxyphenyl)-2-oxoethyl]-3-oxo-4H-quinoxaline-6-carboxamide
PubChem CID91263108
Molecular FormulaC30H30FN5O4
Molecular Weight543.60 g/mol
Exact Mass543.23
IUPAC NameN-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-2-[2-(4-methoxyphenyl)-2-oxoethyl]-3-oxo-4H-quinoxaline-6-carboxamide
SMILESCOc1ccc(C(=O)Cc2nc3ccc(C(=O)NCCN4CCN(c5ccccc5F)CC4)cc3[nH]c2=O)cc1
InChIInChI=1S/C30H30FN5O4/c1-40-22-9-6-20(7-10-22)28(37)19-26-30(39)34-25-18-21(8-11-24(25)33-26)29(38)32-12-13-35-14-16-36(17-15-35)27-5-3-2-4-23(27)31/h2-11,18H,12-17,19H2,1H3,(H,32,38)(H,34,39)
InChIKeySNWJUAXGLVLBFG-UHFFFAOYSA-N
XLogP3.05
TPSA107.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.60
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-butoxy-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]benzamide
CID 42267156
2-(4-fluorophenyl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]acetamide
CID 42267208
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-3,4,5-trimethoxybenzamide
CID 42224164
N-[2-[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethyl]-3-methoxybenzamide
CID 44897041
4-[4-[(7-ethyl-6-oxo-5H-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]-3-fluoro-N-(2-methoxyethyl)benzamide
CID 166082534
4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-[4-(4-methoxybenzoyl)piperazin-1-yl]-1H-pyrimidin-6-one
CID 135933178
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-1,3-benzodioxole-5-carboxamide
CID 42224330
N'-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-N-methyloxamide
CID 42269225
2-(1H-indazol-3-yl)-N-(2-piperidin-1-ylethyl)-3H-benzimidazole-5-carboxamide
CID 135750617
methyl 4-[2-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]ethylcarbamoyl]benzoate
CID 44896185
N-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]-2-[4-[6-[2-[4-(2-hydroxyethyl)piperazin-1-yl]ethylcarbamoyl]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazole-5-carboxamide
CID 138649285
N-[2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]ethyl]-4-methoxybenzamide
CID 41135956

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-2-[2-(4-methoxyphenyl)-2-oxoethyl]-3-oxo-4H-quinoxaline-6-carboxamide?
The IUPAC name of N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-2-[2-(4-methoxyphenyl)-2-oxoethyl]-3-oxo-4H-quinoxaline-6-carboxamide (CID 91263108) is N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-2-[2-(4-methoxyphenyl)-2-oxoethyl]-3-oxo-4H-quinoxaline-6-carboxamide.
What is the SMILES notation for N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-2-[2-(4-methoxyphenyl)-2-oxoethyl]-3-oxo-4H-quinoxaline-6-carboxamide?
The canonical SMILES for N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-2-[2-(4-methoxyphenyl)-2-oxoethyl]-3-oxo-4H-quinoxaline-6-carboxamide is COc1ccc(C(=O)Cc2nc3ccc(C(=O)NCCN4CCN(c5ccccc5F)CC4)cc3[nH]c2=O)cc1.
What is the InChIKey of N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-2-[2-(4-methoxyphenyl)-2-oxoethyl]-3-oxo-4H-quinoxaline-6-carboxamide?
The InChIKey is SNWJUAXGLVLBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN5O4/c1-40-22-9-6-20(7-10-22)28(37)19-26-30(39)34-25-18-21(8-11-24(25)33-26)29(38)32-12-13-35-14-16-36(17-15-35)27-5-3-2-4-23(27)31/h2-11,18H,12-17,19H2,1H3,(H,32,38)(H,34,39).
What are the key properties of N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-2-[2-(4-methoxyphenyl)-2-oxoethyl]-3-oxo-4H-quinoxaline-6-carboxamide?
N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-2-[2-(4-methoxyphenyl)-2-oxoethyl]-3-oxo-4H-quinoxaline-6-carboxamide has a molecular weight of 543.60 g/mol, XLogP of 3.05, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-2-[2-(4-methoxyphenyl)-2-oxoethyl]-3-oxo-4H-quinoxaline-6-carboxamide is sourced from PubChem (CID 91263108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).